GENERAL INFO

Title: /40 41_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474796
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIN
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -729.495582055 Eh

Spin

S^2

S**2 before annihilation = 0.8254

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1903 3.6424 -0.0020 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3032 -99.5294 -90.0696 5.3107 -0.0140 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -729.495582055 Eh
Zero-point correction 0.233069 Eh
Thermal correction to Energy 0.247467 Eh
Thermal correction to Enthalpy 0.248411 Eh
Thermal correction to Gibbs Free Energy 0.186855 Eh
Sum of electronic and zero-point Energies -729.262513 Eh
Sum of electronic and thermal Energies -729.248115 Eh
Sum of electronic and thermal Enthalpies -729.247171 Eh
Sum of electronic and thermal Free Energies -729.308727 Eh

Spin

S^2

S**2 before annihilation = 0.8254

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1903 3.6424 -0.0020 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3032 -99.5294 -90.0696 5.3107 -0.0140 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -729.969909585 Eh

Energy Value Units
HF -729.9699096 Eh

Spin

S^2

S**2 before annihilation = 0.8242

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3036 3.5547 -0.0020 4.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1816 -99.9386 -90.5706 5.6986 -0.0163 0.0221

Report data Creative Commons License
This HTML file Creative Commons License